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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:03 UTC

Update Date

2022-03-07 02:53:18 UTC

HMDB ID

HMDB0032299

Secondary Accession Numbers

HMDB32299

Metabolite Identification

Common Name

Glyceryl lactopalmitate

Description

Glyceryl lactopalmitate belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review very few articles have been published on Glyceryl lactopalmitate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061306272D          

 29 33  0  0  0  0            999 V2000
    4.5612    3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    6.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    6.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315    5.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    4.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    4.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    3.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    3.6119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    2.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    2.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 22 21  1  0  0  0  0
 23 18  2  0  0  0  0
 24 20  2  0  0  0  0
 24 23  1  0  0  0  0
 25 19  2  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27  1  1  0  0  0  0
 27 15  1  0  0  0  0
 28  2  1  0  0  0  0
 28 16  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
M  END

HMDB0032299
     RDKit          3D
Glyceryl lactopalmitate
 45 49  0  0  0  0  0  0  0  0999 V2000
   -2.0050   -1.2298    2.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -0.3419    1.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794    0.2470    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -0.0336    2.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729    0.5542    1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839    1.4153    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838    1.6887   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8978    2.5496   -1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293    3.1763   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    1.0966    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284    1.3852   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    0.9062   -0.6356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    1.2504   -1.4709 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    0.9764   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    0.0850   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -0.1949   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -1.0771   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851   -1.6241    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972   -1.2862   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839   -1.8023   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815   -2.6762    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789   -3.0192    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2871   -2.4982    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617   -1.3162    0.6914 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059   -0.6257    0.2307 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    1.6585   -2.7457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695    2.3617   -3.2486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114    2.0971   -2.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739    2.3839   -2.1232 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -2.1435    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -1.4411    2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -0.7388    3.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -0.7006    2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6377    0.3509    2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8384    1.8800    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3205    3.9827   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191    3.6412   -2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9884    2.4592   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    0.2240   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007   -0.6047   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0418   -1.5037   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492   -3.0999    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7050   -3.6963    2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -2.7654    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   -1.9506    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
 14 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 10  3  1  0
 29 11  1  0
 28 13  1  0
 25 15  2  0
 23 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 16 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  END


  Mrv0541 05061306272D          

 29 33  0  0  0  0            999 V2000
    4.5612    3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    6.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    6.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315    5.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    4.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    4.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    3.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    3.6119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    2.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    2.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 22 21  1  0  0  0  0
 23 18  2  0  0  0  0
 24 20  2  0  0  0  0
 24 23  1  0  0  0  0
 25 19  2  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27  1  1  0  0  0  0
 27 15  1  0  0  0  0
 28  2  1  0  0  0  0
 28 16  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032299

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(OC)=C1C1=NN2C(S1)=NN=C2C1=NNC(=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N6O2S/c1-27-15-9-6-10-16(28-2)17(15)19-25-26-18(23-24-20(26)29-19)14-11-13(21-22-14)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,21,22)

> <INCHI_KEY>
FADKMVWORSHBKJ-UHFFFAOYSA-N

> <FORMULA>
C20H16N6O2S

> <MOLECULAR_WEIGHT>
404.445

> <EXACT_MASS>
404.105544476

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.71962418554549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-phenyl-1H-pyrazole

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.4294999999999987

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.260142358109865

> <JCHEM_PKA_STRONGEST_BASIC>
0.3494805867585603

> <JCHEM_POLAR_SURFACE_AREA>
90.22

> <JCHEM_REFRACTIVITY>
153.28400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-phenyl-1H-pyrazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032299
     RDKit          3D
Glyceryl lactopalmitate
 45 49  0  0  0  0  0  0  0  0999 V2000
   -2.0050   -1.2298    2.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -0.3419    1.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794    0.2470    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -0.0336    2.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729    0.5542    1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839    1.4153    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838    1.6887   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8978    2.5496   -1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293    3.1763   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    1.0966    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284    1.3852   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    0.9062   -0.6356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    1.2504   -1.4709 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    0.9764   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    0.0850   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -0.1949   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -1.0771   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851   -1.6241    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972   -1.2862   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839   -1.8023   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815   -2.6762    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789   -3.0192    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2871   -2.4982    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617   -1.3162    0.6914 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059   -0.6257    0.2307 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    1.6585   -2.7457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695    2.3617   -3.2486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114    2.0971   -2.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739    2.3839   -2.1232 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -2.1435    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -1.4411    2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -0.7388    3.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -0.7006    2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6377    0.3509    2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8384    1.8800    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3205    3.9827   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191    3.6412   -2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9884    2.4592   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    0.2240   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007   -0.6047   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0418   -1.5037   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492   -3.0999    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7050   -3.6963    2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -2.7654    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   -1.9506    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
 14 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 10  3  1  0
 29 11  1  0
 28 13  1  0
 25 15  2  0
 23 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 16 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.514   6.017   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.204  -0.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.322  11.612   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.815  11.292   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.352  10.468   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.824   2.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.339   9.827   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.876   9.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.054   3.350   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.054   0.682   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.799   5.972   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.370   8.683   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.894   7.218   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.894   4.726   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.514   3.350   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.514   0.682   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.744   2.016   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.370   3.262   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.204   2.016   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.835   1.246   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.429   6.742   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.429   5.202   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       1.465   2.016   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       2.370   0.770   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       5.299   3.262   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       3.835   2.786   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       7.744   4.683   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.744  -0.651   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0       5.299   0.770   0.000  0.00  0.00           S+0
CONECT    1   27                                                            
CONECT    2   28                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    9   10                                                       
CONECT    7    4   12                                                       
CONECT    8    5   12                                                       
CONECT    9    6   15                                                       
CONECT   10    6   16                                                       
CONECT   11   13   14                                                       
CONECT   12    7    8   13                                                  
CONECT   13   11   12   21                                                  
CONECT   14   11   18   22                                                  
CONECT   15    9   17   27                                                  
CONECT   16   10   17   28                                                  
CONECT   17   15   16   19                                                  
CONECT   18   14   23   26                                                  
CONECT   19   17   25   29                                                  
CONECT   20   24   26   29                                                  
CONECT   21   13   22                                                       
CONECT   22   14   21                                                       
CONECT   23   18   24                                                       
CONECT   24   20   23                                                       
CONECT   25   19   26                                                       
CONECT   26   18   20   25                                                  
CONECT   27    1   15                                                       
CONECT   28    2   16                                                       
CONECT   29   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0032299
HETATM    1  C1  UNL     1      -2.005  -1.230   2.500  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.270  -0.342   1.448  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.479   0.247   1.185  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.555  -0.034   2.005  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.773   0.554   1.748  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.884   1.415   0.666  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.784   1.689  -0.156  1.00  0.00           C  
HETATM    8  O2  UNL     1      -4.898   2.550  -1.236  1.00  0.00           O  
HETATM    9  C7  UNL     1      -6.129   3.176  -1.539  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.573   1.097   0.111  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.428   1.385  -0.749  1.00  0.00           C  
HETATM   12  N1  UNL     1      -1.207   0.906  -0.636  1.00  0.00           N  
HETATM   13  N2  UNL     1      -0.294   1.250  -1.471  1.00  0.00           N  
HETATM   14  C10 UNL     1       1.034   0.976  -1.671  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.866   0.085  -0.852  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.193  -0.195  -1.044  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.641  -1.077  -0.076  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.985  -1.624   0.075  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.997  -1.286  -0.794  1.00  0.00           C  
HETATM   20  C16 UNL     1       7.284  -1.802  -0.659  1.00  0.00           C  
HETATM   21  C17 UNL     1       7.581  -2.676   0.361  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.579  -3.019   1.233  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.287  -2.498   1.094  1.00  0.00           C  
HETATM   24  N3  UNL     1       2.562  -1.316   0.691  1.00  0.00           N  
HETATM   25  N4  UNL     1       1.506  -0.626   0.231  1.00  0.00           N  
HETATM   26  N5  UNL     1       1.465   1.658  -2.746  1.00  0.00           N  
HETATM   27  N6  UNL     1       0.469   2.362  -3.249  1.00  0.00           N  
HETATM   28  C20 UNL     1      -0.611   2.097  -2.447  1.00  0.00           C  
HETATM   29  S1  UNL     1      -2.274   2.384  -2.123  1.00  0.00           S  
HETATM   30  H1  UNL     1      -2.607  -2.143   2.340  1.00  0.00           H  
HETATM   31  H2  UNL     1      -0.915  -1.441   2.492  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.330  -0.739   3.440  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.482  -0.701   2.849  1.00  0.00           H  
HETATM   34  H5  UNL     1      -6.638   0.351   2.378  1.00  0.00           H  
HETATM   35  H6  UNL     1      -6.838   1.880   0.459  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.321   3.983  -0.800  1.00  0.00           H  
HETATM   37  H8  UNL     1      -6.119   3.641  -2.531  1.00  0.00           H  
HETATM   38  H9  UNL     1      -6.988   2.459  -1.491  1.00  0.00           H  
HETATM   39  H10 UNL     1       3.784   0.224  -1.842  1.00  0.00           H  
HETATM   40  H11 UNL     1       5.801  -0.605  -1.605  1.00  0.00           H  
HETATM   41  H12 UNL     1       8.042  -1.504  -1.370  1.00  0.00           H  
HETATM   42  H13 UNL     1       8.549  -3.100   0.509  1.00  0.00           H  
HETATM   43  H14 UNL     1       6.705  -3.696   2.068  1.00  0.00           H  
HETATM   44  H15 UNL     1       4.495  -2.765   1.777  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.577  -1.951   1.516  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   35
CONECT    7    8   10   10
CONECT    8    9
CONECT    9   36   37   38
CONECT   10   11
CONECT   11   12   12   29
CONECT   12   13
CONECT   13   14   28
CONECT   14   15   26   26
CONECT   15   16   25   25
CONECT   16   17   17   39
CONECT   17   18   24
CONECT   18   19   19   23
CONECT   19   20   40
CONECT   20   21   21   41
CONECT   21   22   42
CONECT   22   23   23   43
CONECT   23   44
CONECT   24   25   45
CONECT   26   27
CONECT   27   28   28
CONECT   28   29
END

HMDB0032299
     RDKit          3D
Glyceryl lactopalmitate
 45 49  0  0  0  0  0  0  0  0999 V2000
   -2.0050   -1.2298    2.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -0.3419    1.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794    0.2470    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -0.0336    2.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729    0.5542    1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839    1.4153    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838    1.6887   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8978    2.5496   -1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293    3.1763   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    1.0966    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284    1.3852   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    0.9062   -0.6356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    1.2504   -1.4709 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    0.9764   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    0.0850   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -0.1949   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -1.0771   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851   -1.6241    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972   -1.2862   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839   -1.8023   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815   -2.6762    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789   -3.0192    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2871   -2.4982    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617   -1.3162    0.6914 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059   -0.6257    0.2307 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    1.6585   -2.7457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695    2.3617   -3.2486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114    2.0971   -2.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739    2.3839   -2.1232 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -2.1435    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -1.4411    2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -0.7388    3.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -0.7006    2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6377    0.3509    2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8384    1.8800    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3205    3.9827   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191    3.6412   -2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9884    2.4592   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    0.2240   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007   -0.6047   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0418   -1.5037   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492   -3.0999    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7050   -3.6963    2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -2.7654    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   -1.9506    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
 14 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 10  3  1  0
 29 11  1  0
 28 13  1  0
 25 15  2  0
 23 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 16 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glyceryl lactopalmitic acid	Generator

Chemical Formula

C₂₀H₁₆N₆O₂S

Average Molecular Weight

404.445

Monoisotopic Molecular Weight

404.105544476

IUPAC Name

3-[6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-phenyl-1H-pyrazole

Traditional Name

3-[6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-phenyl-1H-pyrazole

CAS Registry Number

1338-09-6

SMILES

COC1=CC=CC(OC)=C1C1=NN2C(S1)=NN=C2C1=NNC(=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C20H16N6O2S/c1-27-15-9-6-10-16(28-2)17(15)19-25-26-18(23-24-20(26)29-19)14-11-13(21-22-14)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,21,22)

InChI Key

FADKMVWORSHBKJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
M-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Thiadiazole
1,2,4-triazole
Ether
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032299)
Cell membrane (HMDB: HMDB0032299)

Source

Endogenous

Endogenous (HMDB: HMDB0032299)

Exogenous

Food

Food (HMDB: HMDB0032299)

Exogenous (HMDB: HMDB0032299)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.044 g/L	ALOGPS
logP	3.42	ALOGPS
logP	3.43	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	10.26	ChemAxon
pKa (Strongest Basic)	0.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	90.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	153.28 m³·mol⁻¹	ChemAxon
Polarizability	41.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	193.024	31661259
DarkChem	[M-H]-	192.026	31661259
DeepCCS	[M+H]+	188.622	30932474
DeepCCS	[M-H]-	186.264	30932474
DeepCCS	[M-2H]-	220.088	30932474
DeepCCS	[M+Na]+	195.24	30932474
AllCCS	[M+H]+	195.6	32859911
AllCCS	[M+H-H2O]+	192.9	32859911
AllCCS	[M+NH4]+	198.1	32859911
AllCCS	[M+Na]+	198.9	32859911
AllCCS	[M-H]-	190.9	32859911
AllCCS	[M+Na-2H]-	190.0	32859911
AllCCS	[M+HCOO]-	189.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.77 minutes	32390414
Predicted by Siyang on May 30, 2022	14.307 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.33 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1944.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	306.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	189.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	193.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	146.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	555.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	532.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	131.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1230.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	462.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1410.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	382.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	438.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	271.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	334.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glyceryl lactopalmitate	COC1=CC=CC(OC)=C1C1=NN2C(S1)=NN=C2C1=NNC(=C1)C1=CC=CC=C1	4205.8	Standard polar	33892256
Glyceryl lactopalmitate	COC1=CC=CC(OC)=C1C1=NN2C(S1)=NN=C2C1=NNC(=C1)C1=CC=CC=C1	3693.6	Standard non polar	33892256
Glyceryl lactopalmitate	COC1=CC=CC(OC)=C1C1=NN2C(S1)=NN=C2C1=NNC(=C1)C1=CC=CC=C1	4105.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glyceryl lactopalmitate,1TMS,isomer #1	COC1=CC=CC(OC)=C1C1=NN2C(C3=NN([Si](C)(C)C)C(C4=CC=CC=C4)=C3)=NN=C2S1	4058.1	Semi standard non polar	33892256
Glyceryl lactopalmitate,1TMS,isomer #1	COC1=CC=CC(OC)=C1C1=NN2C(C3=NN([Si](C)(C)C)C(C4=CC=CC=C4)=C3)=NN=C2S1	3947.0	Standard non polar	33892256
Glyceryl lactopalmitate,1TBDMS,isomer #1	COC1=CC=CC(OC)=C1C1=NN2C(C3=NN([Si](C)(C)C(C)(C)C)C(C4=CC=CC=C4)=C3)=NN=C2S1	4174.9	Semi standard non polar	33892256
Glyceryl lactopalmitate,1TBDMS,isomer #1	COC1=CC=CC(OC)=C1C1=NN2C(C3=NN([Si](C)(C)C(C)(C)C)C(C4=CC=CC=C4)=C3)=NN=C2S1	4152.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceryl lactopalmitate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ikc-1932000000-531f4bcb01ec7e32ec3d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceryl lactopalmitate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceryl lactopalmitate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactopalmitate 10V, Positive-QTOF	splash10-0a4i-0001900000-22ff6988f58a82363e9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactopalmitate 20V, Positive-QTOF	splash10-0a4i-1106900000-4f80a5bcd3d90523e0c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactopalmitate 40V, Positive-QTOF	splash10-0006-3694000000-8ef41ff3acad042642ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactopalmitate 10V, Negative-QTOF	splash10-0udi-0101900000-d6fd49425aeaa0c6bd6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactopalmitate 20V, Negative-QTOF	splash10-0udi-1455900000-ecf0a8628f48347facaa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactopalmitate 40V, Negative-QTOF	splash10-0a70-5489000000-2a10f3bc3fab24b21fe9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactopalmitate 10V, Negative-QTOF	splash10-0udi-0000900000-37350f7febe191f1ea46	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactopalmitate 20V, Negative-QTOF	splash10-0udi-0110900000-ca27317404666c23c4d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactopalmitate 40V, Negative-QTOF	splash10-00kf-0791000000-1e2110b91801c43284cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactopalmitate 10V, Positive-QTOF	splash10-0a4i-0000900000-5ebe6671cbcf8c0c867a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactopalmitate 20V, Positive-QTOF	splash10-0a4i-0000900000-5ebe6671cbcf8c0c867a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactopalmitate 40V, Positive-QTOF	splash10-0hc0-0229200000-73ef16e31b59255ba106	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009513

KNApSAcK ID

Not Available

Chemspider ID

579020

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

665493

PDB ID

Not Available

ChEBI ID

169065

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Glyceryl lactopalmitate (HMDB0032299)

MOL for HMDB0032299 (Glyceryl lactopalmitate)

3D MOL for HMDB0032299 (Glyceryl lactopalmitate)

3D SDF for HMDB0032299 (Glyceryl lactopalmitate)

3D-SDF for HMDB0032299 (Glyceryl lactopalmitate)

PDB for HMDB0032299 (Glyceryl lactopalmitate)

3D PDB for HMDB0032299 (Glyceryl lactopalmitate)

SMILES for HMDB0032299 (Glyceryl lactopalmitate)

INCHI for HMDB0032299 (Glyceryl lactopalmitate)

Structure for HMDB0032299 (Glyceryl lactopalmitate)

3D Structure for HMDB0032299 (Glyceryl lactopalmitate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra